N-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C27H29F4N5O3 — CID 67957492

IUPACN-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N[C@H]1CC[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)[C@H](F)C1
InChIInChI=1S/C27H29F4N5O3/c1-13-22(26(38)36-20-7-6-17(10-19(20)28)35-14(2)37)24-25(34-13)23(32-12-33-24)18-9-16(27(29,30)31)5-8-21(18)39-11-15-3-4-15/h5,8-9,12,15,17,19-20,34H,3-4,6-7,10-11H2,1-2H3,(H,35,37)(H,36,38)/t17-,19+,20+/m0/s1
InChIKeyWZKGWDVNKVKSKF-DFQSSKMNSA-N
MW547.55 g/mol
LogP4.87
Rot. Bonds7

About N-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

N-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957492) has the molecular formula C27H29F4N5O3 and a molecular weight of 547.55 g/mol. Its IUPAC name is N-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67957492
Molecular FormulaC27H29F4N5O3
Molecular Weight547.55 g/mol
Exact Mass547.22
IUPAC NameN-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N[C@H]1CC[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)[C@H](F)C1
InChIInChI=1S/C27H29F4N5O3/c1-13-22(26(38)36-20-7-6-17(10-19(20)28)35-14(2)37)24-25(34-13)23(32-12-33-24)18-9-16(27(29,30)31)5-8-21(18)39-11-15-3-4-15/h5,8-9,12,15,17,19-20,34H,3-4,6-7,10-11H2,1-2H3,(H,35,37)(H,36,38)/t17-,19+,20+/m0/s1
InChIKeyWZKGWDVNKVKSKF-DFQSSKMNSA-N
XLogP4.87
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957492) is N-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CC(=O)N[C@H]1CC[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)(F)F)ccc4OCC4CC4)ncnc23)[C@H](F)C1.
What is the InChIKey of N-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is WZKGWDVNKVKSKF-DFQSSKMNSA-N. The full InChI is InChI=1S/C27H29F4N5O3/c1-13-22(26(38)36-20-7-6-17(10-19(20)28)35-14(2)37)24-25(34-13)23(32-12-33-24)18-9-16(27(29,30)31)5-8-21(18)39-11-15-3-4-15/h5,8-9,12,15,17,19-20,34H,3-4,6-7,10-11H2,1-2H3,(H,35,37)(H,36,38)/t17-,19+,20+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 547.55 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-4-acetamido-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).