N-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide

C21H28ClFN4O4 — CID 122497371

IUPACN-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(Cl)nc(OC4CC4)c(F)c3n2C)CC1
InChIInChI=1S/C21H28ClFN4O4/c1-11(24-12(2)28)10-29-13-4-6-15(7-5-13)31-21-25-17-18(27(21)3)16(23)20(26-19(17)22)30-14-8-9-14/h11,13-15H,4-10H2,1-3H3,(H,24,28)/t11-,13?,15?/m0/s1
InChIKeyWFLFSZWDEIRJOD-ZOODHJKOSA-N
MW454.93 g/mol
LogP3.53
Rot. Bonds8

About N-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497371) has the molecular formula C21H28ClFN4O4 and a molecular weight of 454.93 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497371
Molecular FormulaC21H28ClFN4O4
Molecular Weight454.93 g/mol
Exact Mass454.18
IUPAC NameN-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(Cl)nc(OC4CC4)c(F)c3n2C)CC1
InChIInChI=1S/C21H28ClFN4O4/c1-11(24-12(2)28)10-29-13-4-6-15(7-5-13)31-21-25-17-18(27(21)3)16(23)20(26-19(17)22)30-14-8-9-14/h11,13-15H,4-10H2,1-3H3,(H,24,28)/t11-,13?,15?/m0/s1
InChIKeyWFLFSZWDEIRJOD-ZOODHJKOSA-N
XLogP3.53
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122497371) is N-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(Cl)nc(OC4CC4)c(F)c3n2C)CC1.
What is the InChIKey of N-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is WFLFSZWDEIRJOD-ZOODHJKOSA-N. The full InChI is InChI=1S/C21H28ClFN4O4/c1-11(24-12(2)28)10-29-13-4-6-15(7-5-13)31-21-25-17-18(27(21)3)16(23)20(26-19(17)22)30-14-8-9-14/h11,13-15H,4-10H2,1-3H3,(H,24,28)/t11-,13?,15?/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 454.93 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-chloro-6-cyclopropyloxy-7-fluoro-1-methylimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).