N-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide

C33H38Cl2N8O — CID 143279091

IUPACN-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(C)c2ccc(Cl)cc2-c2cccnc2NC=O)CC1
InChIInChI=1S/C33H38Cl2N8O/c1-3-25-20-42(33-30(35)17-23(19-39-33)31-37-11-12-38-31)15-16-43(25)26-8-13-41(14-9-26)22(2)27-7-6-24(34)18-29(27)28-5-4-10-36-32(28)40-21-44/h4-7,10-12,17-19,21-22,25-26H,3,8-9,13-16,20H2,1-2H3,(H,37,38)(H,36,40,44)/t22?,25-/m0/s1
InChIKeyQPIXWFRHRODMSN-TUXUZCGSSA-N
MW633.63 g/mol
LogP6.53
Rot. Bonds9

About N-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide

N-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide (PubChem CID 143279091) has the molecular formula C33H38Cl2N8O and a molecular weight of 633.63 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide
PubChem CID143279091
Molecular FormulaC33H38Cl2N8O
Molecular Weight633.63 g/mol
Exact Mass632.25
IUPAC NameN-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(C)c2ccc(Cl)cc2-c2cccnc2NC=O)CC1
InChIInChI=1S/C33H38Cl2N8O/c1-3-25-20-42(33-30(35)17-23(19-39-33)31-37-11-12-38-31)15-16-43(25)26-8-13-41(14-9-26)22(2)27-7-6-24(34)18-29(27)28-5-4-10-36-32(28)40-21-44/h4-7,10-12,17-19,21-22,25-26H,3,8-9,13-16,20H2,1-2H3,(H,37,38)(H,36,40,44)/t22?,25-/m0/s1
InChIKeyQPIXWFRHRODMSN-TUXUZCGSSA-N
XLogP6.53
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.63
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide?
The IUPAC name of N-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide (CID 143279091) is N-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide.
What is the SMILES notation for N-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide?
The canonical SMILES for N-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(C)c2ccc(Cl)cc2-c2cccnc2NC=O)CC1.
What is the InChIKey of N-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide?
The InChIKey is QPIXWFRHRODMSN-TUXUZCGSSA-N. The full InChI is InChI=1S/C33H38Cl2N8O/c1-3-25-20-42(33-30(35)17-23(19-39-33)31-37-11-12-38-31)15-16-43(25)26-8-13-41(14-9-26)22(2)27-7-6-24(34)18-29(27)28-5-4-10-36-32(28)40-21-44/h4-7,10-12,17-19,21-22,25-26H,3,8-9,13-16,20H2,1-2H3,(H,37,38)(H,36,40,44)/t22?,25-/m0/s1.
What are the key properties of N-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide?
N-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide has a molecular weight of 633.63 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[1-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]ethyl]phenyl]-2-pyridinyl]formamide is sourced from PubChem (CID 143279091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).