N-[(3-fluorophenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-[2-[(4S)-4-[[3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzoyl]amino]-3,4-dihydro-2H-chromen-8-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]methylamino]benzamide

C50H47FN12O5 — CID 162365864

About N-[(3-fluorophenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-[2-[(4S)-4-[[3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzoyl]amino]-3,4-dihydro-2H-chromen-8-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]methylamino]benzamide

N-[(3-fluorophenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-[2-[(4S)-4-[[3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzoyl]amino]-3,4-dihydro-2H-chromen-8-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]methylamino]benzamide (PubChem CID 162365864) has the molecular formula C50H47FN12O5 and a molecular weight of 915.00 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-[2-[(4S)-4-[[3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzoyl]amino]-3,4-dihydro-2H-chromen-8-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]methylamino]benzamide.

Molecular Properties

• Compound Name: N-[(3-fluorophenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-[2-[(4S)-4-[[3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzoyl]amino]-3,4-dihydro-2H-chromen-8-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]methylamino]benzamide
• PubChem CID: 162365864
• Molecular Formula: C50H47FN12O5
• Molecular Weight: 915.00 g/mol
• Exact Mass: 914.38
• IUPAC Name: N-[(3-fluorophenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-[2-[(4S)-4-[[3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzoyl]amino]-3,4-dihydro-2H-chromen-8-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]methylamino]benzamide
• SMILES: O=C(NCc1cccc(F)c1)c1cccc(NCc2nnc(-c3ccnc(-c4cccc5c4OCC[C@@H]5NC(=O)c4cccc(NCc5nnc(-c6ccncc6)n5CCO)c4)c3)n2CCO)c1
• InChI: InChI=1S/C50H47FN12O5/c51-37-8-1-5-32(25-37)29-56-49(66)35-6-2-9-38(26-35)54-31-45-59-61-48(63(45)21-23-65)34-15-19-53-43(28-34)41-12-4-11-40-42(16-24-68-46(40)41)57-50(67)36-7-3-10-39(27-36)55-30-44-58-60-47(62(44)20-22-64)33-13-17-52-18-14-33/h1-15,17-19,25-28,42,54-55,64-65H,16,20-24,29-31H2,(H,56,66)(H,57,67)/t42-/m0/s1
• InChIKey: JCPDPZDJRVAIDD-WBCKFURZSA-N
• XLogP: 6.19
• TPSA: 219.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	915.00
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-[2-[(4S)-4-[[3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzoyl]amino]-3,4-dihydro-2H-chromen-8-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]methylamino]benzamide?

The IUPAC name of N-[(3-fluorophenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-[2-[(4S)-4-[[3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzoyl]amino]-3,4-dihydro-2H-chromen-8-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]methylamino]benzamide (CID 162365864) is N-[(3-fluorophenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-[2-[(4S)-4-[[3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzoyl]amino]-3,4-dihydro-2H-chromen-8-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]methylamino]benzamide.

What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-[2-[(4S)-4-[[3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzoyl]amino]-3,4-dihydro-2H-chromen-8-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]methylamino]benzamide?

The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-[2-[(4S)-4-[[3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzoyl]amino]-3,4-dihydro-2H-chromen-8-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]methylamino]benzamide is O=C(NCc1cccc(F)c1)c1cccc(NCc2nnc(-c3ccnc(-c4cccc5c4OCC[C@@H]5NC(=O)c4cccc(NCc5nnc(-c6ccncc6)n5CCO)c4)c3)n2CCO)c1.

What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-[2-[(4S)-4-[[3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzoyl]amino]-3,4-dihydro-2H-chromen-8-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]methylamino]benzamide?

The InChIKey is JCPDPZDJRVAIDD-WBCKFURZSA-N. The full InChI is InChI=1S/C50H47FN12O5/c51-37-8-1-5-32(25-37)29-56-49(66)35-6-2-9-38(26-35)54-31-45-59-61-48(63(45)21-23-65)34-15-19-53-43(28-34)41-12-4-11-40-42(16-24-68-46(40)41)57-50(67)36-7-3-10-39(27-36)55-30-44-58-60-47(62(44)20-22-64)33-13-17-52-18-14-33/h1-15,17-19,25-28,42,54-55,64-65H,16,20-24,29-31H2,(H,56,66)(H,57,67)/t42-/m0/s1.

What are the key properties of N-[(3-fluorophenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-[2-[(4S)-4-[[3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzoyl]amino]-3,4-dihydro-2H-chromen-8-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]methylamino]benzamide?

N-[(3-fluorophenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-[2-[(4S)-4-[[3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzoyl]amino]-3,4-dihydro-2H-chromen-8-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]methylamino]benzamide has a molecular weight of 915.00 g/mol, XLogP of 6.19, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-[2-[(4S)-4-[[3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzoyl]amino]-3,4-dihydro-2H-chromen-8-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]methylamino]benzamide is sourced from PubChem (CID 162365864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).