N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide

C27H29F4N5O3 — CID 73438304

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCOC(c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)ccc2F)c(F)c1)C1CC1
InChIInChI=1S/C27H29F4N5O3/c1-36-25(22-8-6-19(32)18(31)12-39-22)21(11-33-36)35-27(37)20-7-5-15(28)24(34-20)23-16(29)9-14(10-17(23)30)26(38-2)13-3-4-13/h5,7,9-11,13,18-19,22,26H,3-4,6,8,12,32H2,1-2H3,(H,35,37)/t18-,19-,22+,26?/m1/s1
InChIKeyLTWUGQZZAPZJSD-JDKDMMNBSA-N
MW547.55 g/mol
LogP4.77
Rot. Bonds7

About N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 73438304) has the molecular formula C27H29F4N5O3 and a molecular weight of 547.55 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID73438304
Molecular FormulaC27H29F4N5O3
Molecular Weight547.55 g/mol
Exact Mass547.22
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCOC(c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)ccc2F)c(F)c1)C1CC1
InChIInChI=1S/C27H29F4N5O3/c1-36-25(22-8-6-19(32)18(31)12-39-22)21(11-33-36)35-27(37)20-7-5-15(28)24(34-20)23-16(29)9-14(10-17(23)30)26(38-2)13-3-4-13/h5,7,9-11,13,18-19,22,26H,3-4,6,8,12,32H2,1-2H3,(H,35,37)/t18-,19-,22+,26?/m1/s1
InChIKeyLTWUGQZZAPZJSD-JDKDMMNBSA-N
XLogP4.77
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (CID 73438304) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is COC(c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)ccc2F)c(F)c1)C1CC1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is LTWUGQZZAPZJSD-JDKDMMNBSA-N. The full InChI is InChI=1S/C27H29F4N5O3/c1-36-25(22-8-6-19(32)18(31)12-39-22)21(11-33-36)35-27(37)20-7-5-15(28)24(34-20)23-16(29)9-14(10-17(23)30)26(38-2)13-3-4-13/h5,7,9-11,13,18-19,22,26H,3-4,6,8,12,32H2,1-2H3,(H,35,37)/t18-,19-,22+,26?/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 547.55 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-[4-[cyclopropyl(methoxy)methyl]-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 73438304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).