N-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C18H23N3O — CID 167069506

IUPACN-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCC(C)(C)C1C[C@@H]1NC(=O)c1cccn1Cc1ccncc1
InChIInChI=1S/C18H23N3O/c1-18(2,3)14-11-15(14)20-17(22)16-5-4-10-21(16)12-13-6-8-19-9-7-13/h4-10,14-15H,11-12H2,1-3H3,(H,20,22)/t14?,15-/m0/s1
InChIKeyDSOCZGTZUQGDPV-LOACHALJSA-N
MW297.40 g/mol
LogP3.10
Rot. Bonds4

About N-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 167069506) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is N-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID167069506
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC NameN-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCC(C)(C)C1C[C@@H]1NC(=O)c1cccn1Cc1ccncc1
InChIInChI=1S/C18H23N3O/c1-18(2,3)14-11-15(14)20-17(22)16-5-4-10-21(16)12-13-6-8-19-9-7-13/h4-10,14-15H,11-12H2,1-3H3,(H,20,22)/t14?,15-/m0/s1
InChIKeyDSOCZGTZUQGDPV-LOACHALJSA-N
XLogP3.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
CID 79106384
N-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 166379839
N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 167069389
N-[4-(3-pyridin-2-ylcyclobutyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154695030
1-(pyridin-4-ylmethyl)-N-[4-[(2S,4S)-4-pyridin-2-yloxetan-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 154695195
N-(4-propan-2-yl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 167069410
N-(4-bromo-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154695040
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 167069411
N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154694930
N-[1-(2-methylpropyl)pyrazol-3-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 166286991
1-ethyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 141085829
N-[4-(2-methyl-4-phenylbut-3-en-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 172686961

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 167069506) is N-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is CC(C)(C)C1C[C@@H]1NC(=O)c1cccn1Cc1ccncc1.
What is the InChIKey of N-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is DSOCZGTZUQGDPV-LOACHALJSA-N. The full InChI is InChI=1S/C18H23N3O/c1-18(2,3)14-11-15(14)20-17(22)16-5-4-10-21(16)12-13-6-8-19-9-7-13/h4-10,14-15H,11-12H2,1-3H3,(H,20,22)/t14?,15-/m0/s1.
What are the key properties of N-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 297.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 167069506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).