N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide

C23H24ClN5O3 — CID 155763643

IUPACN-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILES[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(N4CC[C@@H](C=O)C4)nc3)CC2)cc1Cl
InChIInChI=1S/C23H24ClN5O3/c1-25-21-7-6-19(10-20(21)24)32-18-4-2-17(3-5-18)28-22(31)16-11-26-23(27-12-16)29-9-8-15(13-29)14-30/h6-7,10-12,14-15,17-18H,2-5,8-9,13H2,(H,28,31)/t15-,17?,18?/m1/s1
InChIKeyNODRHKGZGYQRNI-FAEJEUNOSA-N
MW453.93 g/mol
LogP3.83
Rot. Bonds6

About N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide

N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 155763643) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID155763643
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC NameN-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILES[C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(N4CC[C@@H](C=O)C4)nc3)CC2)cc1Cl
InChIInChI=1S/C23H24ClN5O3/c1-25-21-7-6-19(10-20(21)24)32-18-4-2-17(3-5-18)28-22(31)16-11-26-23(27-12-16)29-9-8-15(13-29)14-30/h6-7,10-12,14-15,17-18H,2-5,8-9,13H2,(H,28,31)/t15-,17?,18?/m1/s1
InChIKeyNODRHKGZGYQRNI-FAEJEUNOSA-N
XLogP3.83
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 134413973
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
CID 155642446
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide
CID 167417426
N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 169195178
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
CID 170666615
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 167417174
6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
CID 177120319
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 134414273
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(2-piperidin-4-yl-2,7-diazaspiro[3.5]nonan-7-yl)pyrazine-2-carboxamide
CID 167417790
1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone
CID 170513880
N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide
CID 170513846
6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide
CID 176795444

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 155763643) is N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide is [C-]#[N+]c1ccc(OC2CCC(NC(=O)c3cnc(N4CC[C@@H](C=O)C4)nc3)CC2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is NODRHKGZGYQRNI-FAEJEUNOSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-25-21-7-6-19(10-20(21)24)32-18-4-2-17(3-5-18)28-22(31)16-11-26-23(27-12-16)29-9-8-15(13-29)14-30/h6-7,10-12,14-15,17-18H,2-5,8-9,13H2,(H,28,31)/t15-,17?,18?/m1/s1.
What are the key properties of N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 155763643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).