2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide

C29H31ClF2N4O2 — CID 137376846

IUPAC2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)c2ccc(F)cc2Cl)C[C@H](C)N1C
InChIInChI=1S/C29H31ClF2N4O2/c1-17-14-36(15-18(2)35(17)3)27-12-25(32)23(20-6-9-28(33-13-20)38-16-19-4-5-19)11-26(27)34-29(37)22-8-7-21(31)10-24(22)30/h6-13,17-19H,4-5,14-16H2,1-3H3,(H,34,37)/t17-,18+
InChIKeyMIMHFISDRAEPDG-HDICACEKSA-N
MW541.04 g/mol
LogP6.25
Rot. Bonds7

About 2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide

2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide (PubChem CID 137376846) has the molecular formula C29H31ClF2N4O2 and a molecular weight of 541.04 g/mol. Its IUPAC name is 2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide
PubChem CID137376846
Molecular FormulaC29H31ClF2N4O2
Molecular Weight541.04 g/mol
Exact Mass540.21
IUPAC Name2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)c2ccc(F)cc2Cl)C[C@H](C)N1C
InChIInChI=1S/C29H31ClF2N4O2/c1-17-14-36(15-18(2)35(17)3)27-12-25(32)23(20-6-9-28(33-13-20)38-16-19-4-5-19)11-26(27)34-29(37)22-8-7-21(31)10-24(22)30/h6-13,17-19H,4-5,14-16H2,1-3H3,(H,34,37)/t17-,18+
InChIKeyMIMHFISDRAEPDG-HDICACEKSA-N
XLogP6.25
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.04
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide (CID 137376846) is 2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)c2ccc(F)cc2Cl)C[C@H](C)N1C.
What is the InChIKey of 2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide?
The InChIKey is MIMHFISDRAEPDG-HDICACEKSA-N. The full InChI is InChI=1S/C29H31ClF2N4O2/c1-17-14-36(15-18(2)35(17)3)27-12-25(32)23(20-6-9-28(33-13-20)38-16-19-4-5-19)11-26(27)34-29(37)22-8-7-21(31)10-24(22)30/h6-13,17-19H,4-5,14-16H2,1-3H3,(H,34,37)/t17-,18+.
What are the key properties of 2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide?
2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide has a molecular weight of 541.04 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 137376846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).