(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide

C39H37F3N8O4 — CID 156566479

IUPAC(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C39H37F3N8O4/c1-21-11-12-30(39(40,41)42)46-36(21)47-37(53)29-15-38-16-31(38)50(29)33(52)19-49-35-24(7-4-5-8-27-9-6-10-32(45-27)54-20-38)13-25(26-17-43-23(3)44-18-26)14-28(35)34(48-49)22(2)51/h6,9-14,17-18,29,31H,4-5,7-8,15-16,19-20H2,1-3H3,(H,46,47,53)/t29-,31+,38-/m0/s1
InChIKeyFNXSZPWUHZXZIG-PHKZJSFWSA-N
MW738.77 g/mol
LogP6.08
Rot. Bonds4

About (1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide

(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide (PubChem CID 156566479) has the molecular formula C39H37F3N8O4 and a molecular weight of 738.77 g/mol. Its IUPAC name is (1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide.

Molecular Properties

Compound Name(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide
PubChem CID156566479
Molecular FormulaC39H37F3N8O4
Molecular Weight738.77 g/mol
Exact Mass738.29
IUPAC Name(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C39H37F3N8O4/c1-21-11-12-30(39(40,41)42)46-36(21)47-37(53)29-15-38-16-31(38)50(29)33(52)19-49-35-24(7-4-5-8-27-9-6-10-32(45-27)54-20-38)13-25(26-17-43-23(3)44-18-26)14-28(35)34(48-49)22(2)51/h6,9-14,17-18,29,31H,4-5,7-8,15-16,19-20H2,1-3H3,(H,46,47,53)/t29-,31+,38-/m0/s1
InChIKeyFNXSZPWUHZXZIG-PHKZJSFWSA-N
XLogP6.08
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.77
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide?
The IUPAC name of (1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide (CID 156566479) is (1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide.
What is the SMILES notation for (1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide?
The canonical SMILES for (1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide?
The InChIKey is FNXSZPWUHZXZIG-PHKZJSFWSA-N. The full InChI is InChI=1S/C39H37F3N8O4/c1-21-11-12-30(39(40,41)42)46-36(21)47-37(53)29-15-38-16-31(38)50(29)33(52)19-49-35-24(7-4-5-8-27-9-6-10-32(45-27)54-20-38)13-25(26-17-43-23(3)44-18-26)14-28(35)34(48-49)22(2)51/h6,9-14,17-18,29,31H,4-5,7-8,15-16,19-20H2,1-3H3,(H,46,47,53)/t29-,31+,38-/m0/s1.
What are the key properties of (1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide?
(1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide has a molecular weight of 738.77 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,24R,27S)-18-acetyl-15-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-22-oxo-3-oxa-19,20,23,29-tetrazahexacyclo[21.2.2.14,8.113,17.01,24.020,28]nonacosa-4,6,8(29),13(28),14,16,18-heptaene-27-carboxamide is sourced from PubChem (CID 156566479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).