(9S)-5-N-(2,2-difluorocyclopropyl)-12-[[(4S)-4-[[2-[[(9S)-5-[(2,2-difluorocyclopropyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carbonyl]amino]-4-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide

C49H54F4N12O10 — CID 137490538

About (9S)-5-N-(2,2-difluorocyclopropyl)-12-[[(4S)-4-[[2-[[(9S)-5-[(2,2-difluorocyclopropyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carbonyl]amino]-4-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-5-N-(2,2-difluorocyclopropyl)-12-[[(4S)-4-[[2-[[(9S)-5-[(2,2-difluorocyclopropyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carbonyl]amino]-4-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 137490538) has the molecular formula C49H54F4N12O10 and a molecular weight of 1047.04 g/mol. Its IUPAC name is (9S)-5-N-(2,2-difluorocyclopropyl)-12-[[(4S)-4-[[2-[[(9S)-5-[(2,2-difluorocyclopropyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carbonyl]amino]-4-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

• Compound Name: (9S)-5-N-(2,2-difluorocyclopropyl)-12-[[(4S)-4-[[2-[[(9S)-5-[(2,2-difluorocyclopropyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carbonyl]amino]-4-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
• PubChem CID: 137490538
• Molecular Formula: C49H54F4N12O10
• Molecular Weight: 1047.04 g/mol
• Exact Mass: 1046.40
• IUPAC Name: (9S)-5-N-(2,2-difluorocyclopropyl)-12-[[(4S)-4-[[2-[[(9S)-5-[(2,2-difluorocyclopropyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carbonyl]amino]-4-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
• SMILES: CC1(CC2CC[C@H]3CN2c2ccc(C(=O)NC4CC4(F)F)nc2N3C(=O)Nc2cc(OC[C@H](O)CO)ccn2)OC[C@H](COc2ccnc(NC(=O)N3c4nc(C(=O)NC5CC5(F)F)ccc4N4CCC[C@H]3C4)c2)O1
• InChI: InChI=1S/C49H54F4N12O10/c1-47(17-26-4-5-28-21-63(26)36-9-7-34(44(69)59-38-19-49(38,52)53)57-42(36)65(28)46(71)61-39-15-30(10-12-54-39)72-23-29(67)22-66)74-25-32(75-47)24-73-31-11-13-55-40(16-31)60-45(70)64-27-3-2-14-62(20-27)35-8-6-33(56-41(35)64)43(68)58-37-18-48(37,50)51/h6-13,15-16,26-29,32,37-38,66-67H,2-5,14,17-25H2,1H3,(H,58,68)(H,59,69)(H,54,61,71)(H,55,60,70)/t26?,27-,28-,29+,32-,37?,38?,47?/m0/s1
• InChIKey: NFGDLWLQDNGYCJ-VWYXGZAFSA-N
• XLogP: 4.28
• TPSA: 258.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.04
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (9S)-5-N-(2,2-difluorocyclopropyl)-12-[[(4S)-4-[[2-[[(9S)-5-[(2,2-difluorocyclopropyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carbonyl]amino]-4-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?

The IUPAC name of (9S)-5-N-(2,2-difluorocyclopropyl)-12-[[(4S)-4-[[2-[[(9S)-5-[(2,2-difluorocyclopropyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carbonyl]amino]-4-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (CID 137490538) is (9S)-5-N-(2,2-difluorocyclopropyl)-12-[[(4S)-4-[[2-[[(9S)-5-[(2,2-difluorocyclopropyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carbonyl]amino]-4-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.

What is the SMILES notation for (9S)-5-N-(2,2-difluorocyclopropyl)-12-[[(4S)-4-[[2-[[(9S)-5-[(2,2-difluorocyclopropyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carbonyl]amino]-4-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?

The canonical SMILES for (9S)-5-N-(2,2-difluorocyclopropyl)-12-[[(4S)-4-[[2-[[(9S)-5-[(2,2-difluorocyclopropyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carbonyl]amino]-4-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is CC1(CC2CC[C@H]3CN2c2ccc(C(=O)NC4CC4(F)F)nc2N3C(=O)Nc2cc(OC[C@H](O)CO)ccn2)OC[C@H](COc2ccnc(NC(=O)N3c4nc(C(=O)NC5CC5(F)F)ccc4N4CCC[C@H]3C4)c2)O1.

What is the InChIKey of (9S)-5-N-(2,2-difluorocyclopropyl)-12-[[(4S)-4-[[2-[[(9S)-5-[(2,2-difluorocyclopropyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carbonyl]amino]-4-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?

The InChIKey is NFGDLWLQDNGYCJ-VWYXGZAFSA-N. The full InChI is InChI=1S/C49H54F4N12O10/c1-47(17-26-4-5-28-21-63(26)36-9-7-34(44(69)59-38-19-49(38,52)53)57-42(36)65(28)46(71)61-39-15-30(10-12-54-39)72-23-29(67)22-66)74-25-32(75-47)24-73-31-11-13-55-40(16-31)60-45(70)64-27-3-2-14-62(20-27)35-8-6-33(56-41(35)64)43(68)58-37-18-48(37,50)51/h6-13,15-16,26-29,32,37-38,66-67H,2-5,14,17-25H2,1H3,(H,58,68)(H,59,69)(H,54,61,71)(H,55,60,70)/t26?,27-,28-,29+,32-,37?,38?,47?/m0/s1.

What are the key properties of (9S)-5-N-(2,2-difluorocyclopropyl)-12-[[(4S)-4-[[2-[[(9S)-5-[(2,2-difluorocyclopropyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carbonyl]amino]-4-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?

(9S)-5-N-(2,2-difluorocyclopropyl)-12-[[(4S)-4-[[2-[[(9S)-5-[(2,2-difluorocyclopropyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carbonyl]amino]-4-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 1047.04 g/mol, XLogP of 4.28, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-N-(2,2-difluorocyclopropyl)-12-[[(4S)-4-[[2-[[(9S)-5-[(2,2-difluorocyclopropyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carbonyl]amino]-4-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 137490538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).